A contribution to the microwave spectrum and structure of phenylacetylene

被引：18

作者：

Dreizler, H

Rudolph, HD

Hartke, B

机构：

[1] Univ Kiel, Inst Phys Chem, D-24098 Kiel, Germany

[2] Univ Ulm, Fachbereich Chem, Ulm, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2004年 / 698卷 / 1-3期

关键词：

rotational molecular microwave spectrum; molecular beam Fourier transform microwave spectroscopy; deuterium-hfs; molecular structure; quantum-mechanical CCSD(T)/CBS method;

D O I：

10.1016/j.molstruc.2004.03.046

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report a reinvestigation of the rotational spectrum of phenylacetylene (PhA, ethynylbenzene) by molecular beam Fourier transform microwave spectroscopy measuring the spectra of 39 isotopomers. All atomic positions could be singly substituted or in combinations with others. The hyperfine structure of the deuterated isotopomers could be partly resolved and evaluated. ne inertial moments were employed to calculate the molecular structure using all recent methods, which take account of the rovibrational contributions to these moments as well as several different weighting schemes of the least-squares procedure. The experimental structure is confronted with the structures obtained by several purely theoretical quantum-mechanical calculations including the most adequate for the present task, the CCSD(T)/CBS method. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：1 / 24

页数：24

共 47 条

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